# manually produced restraint dictionary for Fe4S4 based on CSD conquest results
# Oliver Smart buster-develop@globalphasing.com
# BUSTER-KEYWORD TRUSTTORS TRUSTCOORD
# conquest results on 11 hits:
# parameter 		mean 	sd
# Fe to Scluster dist 	2.298 	0.028
# Sclus-Fe-Sclus angle 	104.1 	1.1
# Fe-Scluster-Fe angle 	73.36 	0.74
# Fe to Sjoin distance 	2.269 	0.023
# Fe-Sjoin-C angle 	106.1 	4.5
# last two items should be used for CYS-Fe restraints
# GEN: buster common-compounds manually produced dictionary based on CSD info, 04 Oct 2012
data_comp_list
# 
# 
_chem_comp.id                  SF4 
_chem_comp.three_letter_code   SF4 
_chem_comp.name                'Iron sulfur cluster Fe4S4' 
_chem_comp.group               non-polymer
_chem_comp.number_atoms_all    8 
_chem_comp.number_atoms_nh     8 
_chem_comp.desc_level          . 
data_comp_SF4
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.type_energy 
_chem_comp_atom.partial_charge 
_chem_comp_atom.x 
_chem_comp_atom.y 
_chem_comp_atom.z 
 SF4           FE1    FE   FE        0.000      -2.699   0.559   1.234
 SF4           FE3    FE   FE        0.000      -2.597   0.334  -1.504
 SF4           FE2    FE   FE        0.000      -2.343  -1.905   0.070
 SF4           FE4    FE   FE        0.000      -4.770  -0.631  -0.125
 SF4           S1     S    ST        0.000      -3.635  -1.692  -1.818
 SF4           S2     S    ST        0.000      -4.106   1.563  -0.281
 SF4           S3     S    ST        0.000      -3.769  -1.394   1.798
 SF4           S4     S    ST        0.000      -0.899  -0.119  -0.024
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.type 
_chem_comp_bond.value_dist 
_chem_comp_bond.value_dist_esd 
 SF4      FE1    S2        single      2.298    0.028
 SF4      FE1    S3        single      2.298    0.028
 SF4      FE1    S4        single      2.298    0.028
 SF4      FE2    S1        single      2.298    0.028
 SF4      FE2    S3        single      2.298    0.028
 SF4      FE2    S4        single      2.298    0.028
 SF4      FE3    S1        single      2.298    0.028
 SF4      FE3    S2        single      2.298    0.028
 SF4      FE3    S4        single      2.298    0.028
 SF4      FE4    S1        single      2.298    0.028
 SF4      FE4    S2        single      2.298    0.028
 SF4      FE4    S3        single      2.298    0.028
loop_
_chem_comp_angle.comp_id 
_chem_comp_angle.atom_id_1 
_chem_comp_angle.atom_id_2 
_chem_comp_angle.atom_id_3 
_chem_comp_angle.value_angle 
_chem_comp_angle.value_angle_esd 
 SF4      S2     FE1    S3      104.100    1.100
 SF4      S2     FE1    S4      104.100    1.100
 SF4      S3     FE1    S4      104.100    1.100
 SF4      S1     FE2    S3      104.100    1.100
 SF4      S1     FE2    S4      104.100    1.100
 SF4      S3     FE2    S4      104.100    1.100
 SF4      S1     FE3    S2      104.100    1.100
 SF4      S1     FE3    S4      104.100    1.100
 SF4      S2     FE3    S4      104.100    1.100
 SF4      S1     FE4    S2      104.100    1.100
 SF4      S1     FE4    S3      104.100    1.100
 SF4      S2     FE4    S3      104.100    1.100
 SF4     FE2      S1   FE3       73.360     0.740
 SF4     FE2      S1   FE4       73.360     0.740
 SF4     FE3      S1   FE4       73.360     0.740
 SF4     FE1      S2   FE3       73.360     0.740
 SF4     FE1      S2   FE4       73.360     0.740
 SF4     FE3      S2   FE4       73.360     0.740
 SF4     FE1      S3   FE2       73.360     0.740
 SF4     FE1      S3   FE4       73.360     0.740
 SF4     FE2      S3   FE4       73.360     0.740
 SF4     FE1      S4   FE2       73.360     0.740
 SF4     FE1      S4   FE3       73.360     0.740
 SF4     FE2      S4   FE3       73.360     0.740

